Browse
Submit Data
Databases
API
Help

Dataset Information

15 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Crystal structure of (R)-N-benzyl-1-phenylethanaminium (R)-4-chloro-mandelate.

ABSTRACT: The absolute configuration of the title mol-ecular salt, C15H18N(+)·C8H6ClO3 (-), has been confirmed by resonant scattering. In the (R)-N-benzyl-1-phenyl-ethyl-ammonium cation, the phenyl rings are inclined to one another by 44.65?(7)°. In the crystal, the (R)-4-chloro-mandelate anions are linked via O-H?O hydrogen bonds and bridged by N-H?O hydrogen bonds involving the cations, forming chains along [010]. There are C-H?O hydrogen bonds present within the chains, which are linked via C-H?? inter-actions and a short Cl?Cl inter-action [3.193?(1)?Å] forming a three-dimensional framework. The structure was refined as a two-component inversion twin giving a Flack parameter of 0.05?(4).

SUBMITTER: Peng Y

PROVIDER: S-EPMC4257388 | biostudies-literature | 2014 Dec

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

Crystal structure of (R)-N-benzyl-1-phenylethanaminium (R)-4-chloro-mandelate.

Peng Yangfeng Y Rohani Sohrab S Boyle Paul D PD He Quan Q

Acta crystallographica. Section E, Structure reports online 20141105 Pt 12

The absolute configuration of the title mol-ecular salt, C15H18N(+)·C8H6ClO3 (-), has been confirmed by resonant scattering. In the (R)-N-benzyl-1-phenyl-ethyl-ammonium cation, the phenyl rings are inclined to one another by 44.65 (7)°. In the crystal, the (R)-4-chloro-mandelate anions are linked via O-H⋯O hydrogen bonds and bridged by N-H⋯O hydrogen bonds involving the cations, forming chains along [010]. There are C-H⋯O hydrogen bonds present within the chains, which are linked via C-H⋯π inter ...[more]

PMID: 25553012

Similar Datasets

(R)-1-Phenyl-ethanaminium (S)-4-chloro-mandelate.

Project description:The absolute configuration of the title complex, C(8)H(12)N(+)·C(8)H(6)ClO(3) (-) or [R-C(6)H(5)C(H)CH(3)NH(3)][S-4-ClC(6)H(4)C(H)(OH)CO(2)], has been confirmed by the structure determination. In the crystal structure, inter-molecular O-H?O and N-H?O hydrogen bonds form a two-dimensional network perpendicular to the c axis.

| S-EPMC2960855 | biostudies-literature

Crystal structure of [2-({2-[(2-azanidyl-benzyl-idene)amino]-benzyl-idene}amino)-4-chloro-phenol-ato]nickel(II).

Project description:The title complex, [Ni(C20H14ClN3O)], with an asymmetrically chloride-appended Schiff base ligand has been synthesized and structurally characterized at 100 K. In the compound, the central nickel(II) ion has a square-planar coordination geometry with N3O donors of the π-conjugated tetra-dentate Schiff base ligand. In the crystal, the complexes are connected into an inversion dimer via an Ni⋯Ni inter-action [3.1753 (5) Å] and a pair of π-π inter-actions [centroid-centroid distance = 3.8416 (16) Å]. The dimers are linked via a C-H⋯Cl hydrogen bond, forming a chain along the c-axis direction. The dimer chains inter-act with each other through π-π inter-actions [centroid-centroid distance = 3.8736 (16) Å], forming a layer expanding parallel to the ac plane.

| S-EPMC5382639 | biostudies-literature

Crystal structure of 2-[(E)-2-(2-chloro-benzyl-idene)hydrazin-1-yl]-4-phenyl-1,3-thia-zole.

Project description:The asymmetric unit of the title compound, C16H12ClN3S, contains two independent mol-ecules whose conformations differ primarily in the orientations of the phenyl and chloro-benzene rings with respect to the thia-zole ring. In the first mol-ecule, the dihedral angles are 3.0?(1) and 9.2?(1)°, respectively, for the phenyl ring and the chloro-benzene ring, while in the second mol-ecule, the corresponding angles are 18.6?(1) and 23.4?(1)°. In the crystal, the two independent mol-ecules are associated via complementary N-H?N hydrogen bonds into a dimer. These dimers are associated through weak C-H?Cl and C-H?S inter-actions into supra-molecular chains propagating along the a-axis direction.

| S-EPMC4186150 | biostudies-literature

Crystal structure of (E)-N'-(4-chloro-benzyl-idene)-4-methyl-benzene-sulfono-hydrazide: a hexa-gonal polymorph.

Project description:The title compound, C14H13ClN2O2S, crystallized in the enanti-omorphic defining hexa-gonal space group P61 [Flack parameter = -0.02?(7)]. The partially hydrated form of the same compound, crystallizing in the triclinic space group P-1, has been reported previously [Kia et al. (2009b). Acta Cryst. E65, o1119], as has the crystal structure of the bromo derivative, also crystallizing in the space group P-1 [Kia et al. (2009a). Acta Cryst. E65, o821]. The title mol-ecule is non-planar with the planes of the benzene rings being inclined to one another by 76.62?(13)°, and has an E conformation about the C=N bond. In the crystal, mol-ecules are linked via N-H?O hydrogen bonds forming 61 helical chains running along [001]. The chains are linked via C-H?O hydrogen bonds, C-H?? inter-actions and short Cl?O [3.015?(3)?Å] inter-actions, forming a three-dimensional structure.

| S-EPMC4257446 | biostudies-literature

Crystal structure of di-benzyl-dimethyl-silane.

Project description:In the title compound, C16H20Si, a geometry different from an ideal tetra-hedron can be observed at the Si atom. The bonds from Si to the benzylic C atoms [Si-C = 1.884?(1) and 1.883?(1)?Å] are slightly elongated compared to the Si-Cmeth-yl bonds [Si-C = 1.856?(1) and 1.853?(1)?Å]. The Cbenz-yl-Si-Cbenz-yl bond angle [C-Si-C = 107.60?(6)°] is decreased from the ideal tetra-hedral angle by 1.9°. These distortions can be explained easily by Bent's rule. In the crystal, mol-ecules inter-act only by van der Waals forces.

| S-EPMC4459354 | biostudies-literature

(E)-1-(2,6-Di-chloro-phen-yl)-2-(3-nitro-benzyl-idene)hydrazine: crystal structure and Hirshfeld surface analysis.

Project description:The stabilized conformation of the title compound, C13H9Cl2N3O2, is similar to that of the isomeric compound (E)-1-(2,6-di-chloro-phen-yl)-2-(2-nitro-benzyl-idene)hydrazine. The 2,6-di-chloro-phenyl ring and the nitro-substituted benzene ring form a dihedral angle of 26.25?(16)°. In the crystal, face-to-face ?-? stacking inter-actions along the a-axis direction occur between the centroids of the 2,6-di-chloro-phenyl ring and the nitro-substituted benzene ring. The mol-ecules are further linked by C-H?O contacts and N-H?O and C-H?Cl hydrogen bonds, forming pairs of hydrogen-bonded mol-ecular layers parallel to (100). The Hirshfeld surface analysis of the crystal structure indicates that the most important contributions to the crystal packing are from H?H (22.1%), Cl?H/H?Cl (20.5%), O?H/H?O (19.7%), C?C (11.1%) and C?H/H?C (8.3%) inter-actions.

| S-EPMC7405561 | biostudies-literature

Crystal structure and Hirshfeld surface analysis of two (E)-N'-(para-substituted benzyl-idene) 4-chloro-benzene-sulfono-hydrazides.

Project description:Two (E)-N'-(p-substituted benzyl-idene)-4-chloro-benzene-sulfono-hydrazides, namely, (E)-4-chloro-N'-(4-chloro-benzyl-idene)benzene-sulfono-hydrazide, C13H10Cl2N2O2S, (I), and (E)-4-chloro-N'-(4-nitro-benzyl-idene)benzene-sulfono-hydrazide, C13H10ClN3O4S, (II), have been synthesized, characterized and their crystal structures studied to explore the effect of the nature of substituents on the structural parameters. Compound (II) crystallized with two independent mol-ecules [(IIA) and IIB)] in the asymmetric unit. In both compounds, the configuration around the C=N bond is E. The mol-ecules are twisted at the S atom with C-S-N-N torsion angles of -62.4?(2)° in (I), and -46.8?(2)° and 56.8?(2)° in the mol-ecules A and B of (II). The 4-chloro-phenyl-sulfonyl and 4-substituted benzyl-idene rings form dihedral angles of 81.0?(1)° in (I), 75.9?(1)° in (IIA) and 73.4?(1)° in (IIB). In the crystal of (I), mol-ecules are linked via pairs of N-H?O hydrogen bonds, forming inversion dimers with an R 2 2(8) ring motif. The dimers are linked by C-Cl?? inter-actions, forming a three-dimensional structure. In the crystal of (II), mol-ecules are linked by C-H?? inter-actions and N-H?O hydrogen bonds, forming -A-B-A-B- chains along the c-axis direction. The chains are linked via C-H?O and C-H?? inter-actions, forming layers parallel to the bc plane. Two-dimensional fingerprint plots show that the most significant contacts contributing to the Hirshfeld surface for (I) are H?H contacts (26.6%), followed by Cl?H/H?Cl (21.3%), O?H/H?O (15.5%) and Cl?C/C?Cl (10.7%), while for (II) the O?H/H?O contacts are dominant, with a contribution of 34.8%, followed by H?H (15.2%), C?H/H?C (14.0%) and Cl?H/H?Cl (10.0%) contacts.

| S-EPMC6281117 | biostudies-literature

Crystal structure of (Z)-3-allyl-5-(4-chloro-benzyl-idene)-2-sulfanyl-idene-1,3-thia-zolidin-4-one.

Project description:In the title compound, C13H10ClNOS2, the dihedral angle between the rhodanine (r.m.s. deviation = 0.008 Å) and 4-chloro-benzyl-idene rings is 1.79 (11)°. The allyl group attached to the N atom, which lies almost perpendicular to the rhodanine ring, is disordered over two orientations in a 0.519 (13):0.481 (13) ratio. A short intra-molecular C-H⋯S inter-action closes an S(6) ring. In the crystal, mol-ecules are linked by π-π stacking inter-actions [centroid-centroid separation = 3.600 (15) Å], generating inversion dimers.

| S-EPMC4719951 | biostudies-literature

Crystal structure of (E)-3-{[2-(2,4-di-chloro-benzyl-idene)hydrazin-1-yl]carbon-yl}pyridinium chloride trihydrate.

Project description:In the title hydrated salt, C13H10Cl2N3O(+)·Cl(-)·3H2O, the organic cation exhibits a dihedral angle of 8.26 (14)° between the mean planes of the pyridinium and benzene rings, and dihedral angles of 8.70 (15) and 15.93 (5)° between the mean planes of the hydrazide group and the benzene and pyridinium rings, respectively. In the crystal, N-H⋯O, N-H⋯Cl, C-H⋯O, C-H⋯Cl, O-H⋯O, O-H⋯N and O-H⋯Cl hydrogen bonds link the complex cations, chloride anions and solvent water mol-ecules into a three-dimensional network.

| S-EPMC4384619 | biostudies-literature

Crystal structure and Hirshfeld surface analysis of (E)-1-(2,6-di-chloro-phen-yl)-2-(2-nitro-benzyl-idene)hydrazine.

Project description:In the title compound, C13H9Cl2N3O2, the 2,6-di-chloro-phenyl ring and the nitro-substituted benzene ring form a dihedral angle of 21.16?(14)°. In the crystal, face-to-face ?-? stacking inter-actions occur along the a-axis direction between the centroids of the 2,6-di-chloro-phenyl ring and the nitro-substituted benzene ring. Furthermore, these mol-ecules show intra-molecular N-H?Cl and C-H?O contacts and are linked by inter-molecular N-H?O and C-H?Cl hydrogen bonds, forming pairs of hydrogen-bonded mol-ecular layers parallel to (20). The Hirshfeld surface analysis of the crystal structure indicates that the most important contributions to the crystal packing are from H?H (23.0%), O?H/H?O (20.1%), Cl?H/H?Cl (19.0%), C?C (11.2%) and H?C/C?H (8.0%) inter-actions.

| S-EPMC7405556 | biostudies-literature

OmicsDI is part of the ELIXIR infrastructure

OmicsDI is an Elixir interoperability service. Learn more ›

OmicsDI Databases

PRIDE
PeptideAtlas
MassIVE
JPOST Repository
Physiome Model Repository

EGA
EVA
ENA
LINCS
PAXDB
Cell Collective

MetaboLights
Metabolomics Workbench
MetabolomeExpress
GNPS
BioModels
FAIRDOMHub

ArrayExpress
dbGaP
ExpressionAtlas
GEO
NODE

Information

Databases
Help
API
Contact us
Code on GitHub
Terms of use
Submit Data